4 |
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5 |
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!! @author Charles F. Vardeman II |
6 |
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!! @author Matthew Meineke |
7 |
< |
!! @version $Id: do_Forces.F90,v 1.53 2004-05-01 18:52:38 tim Exp $, $Date: 2004-05-01 18:52:38 $, $Name: not supported by cvs2svn $, $Revision: 1.53 $ |
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!! @version $Id: do_Forces.F90,v 1.62 2004-05-26 16:41:23 gezelter Exp $, $Date: 2004-05-26 16:41:23 $, $Name: not supported by cvs2svn $, $Revision: 1.62 $ |
8 |
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module do_Forces |
10 |
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use force_globals |
11 |
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use simulation |
12 |
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use definitions |
13 |
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use atype_module |
14 |
+ |
use switcheroo |
15 |
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use neighborLists |
16 |
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use lj |
17 |
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use sticky_pair |
31 |
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|
32 |
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#define __FORTRAN90 |
33 |
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#include "fForceField.h" |
34 |
+ |
#include "fSwitchingFunction.h" |
35 |
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|
36 |
+ |
INTEGER, PARAMETER:: PREPAIR_LOOP = 1 |
37 |
+ |
INTEGER, PARAMETER:: PAIR_LOOP = 2 |
38 |
+ |
|
39 |
|
logical, save :: haveRlist = .false. |
40 |
|
logical, save :: haveNeighborList = .false. |
41 |
|
logical, save :: havePolicies = .false. |
68 |
|
public :: do_force_loop |
69 |
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public :: setRlistDF |
70 |
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|
66 |
– |
|
71 |
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#ifdef PROFILE |
72 |
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public :: getforcetime |
73 |
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real, save :: forceTime = 0 |
283 |
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|
284 |
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!! Assume sanity (for the sake of argument) |
285 |
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haveSaneForceField = .true. |
282 |
– |
!! |
283 |
– |
if (FF_uses_charges) then |
284 |
– |
dielect = getDielect() |
285 |
– |
call initialize_charge(dielect) |
286 |
– |
endif |
286 |
|
|
288 |
– |
|
287 |
|
!! check to make sure the FF_uses_RF setting makes sense |
288 |
|
|
289 |
|
if (FF_uses_dipoles) then |
362 |
|
endif |
363 |
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haveNeighborList = .true. |
364 |
|
endif |
365 |
+ |
|
366 |
|
|
367 |
+ |
|
368 |
|
end subroutine init_FF |
369 |
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|
370 |
|
|
371 |
|
!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
372 |
|
!-------------------------------------------------------------> |
373 |
< |
subroutine do_force_loop(q, qcom, A, u_l, f, t, tau, pot, & |
373 |
> |
subroutine do_force_loop(q, q_group, A, u_l, f, t, tau, pot, & |
374 |
|
do_pot_c, do_stress_c, error) |
375 |
|
!! Position array provided by C, dimensioned by getNlocal |
376 |
< |
real ( kind = dp ), dimension(3,nLocal) :: q |
376 |
> |
real ( kind = dp ), dimension(3, nLocal) :: q |
377 |
|
!! molecular center-of-mass position array |
378 |
< |
real ( kind = dp ), dimension(3,nLocal) :: qcom |
378 |
> |
real ( kind = dp ), dimension(3, nGroup) :: q_group |
379 |
|
!! Rotation Matrix for each long range particle in simulation. |
380 |
< |
real( kind = dp), dimension(9,nLocal) :: A |
380 |
> |
real( kind = dp), dimension(9, nLocal) :: A |
381 |
|
!! Unit vectors for dipoles (lab frame) |
382 |
|
real( kind = dp ), dimension(3,nLocal) :: u_l |
383 |
|
!! Force array provided by C, dimensioned by getNlocal |
391 |
|
logical ( kind = 2) :: do_pot_c, do_stress_c |
392 |
|
logical :: do_pot |
393 |
|
logical :: do_stress |
394 |
+ |
logical :: in_switching_region |
395 |
|
#ifdef IS_MPI |
396 |
|
real( kind = DP ) :: pot_local |
397 |
|
integer :: nrow |
398 |
|
integer :: ncol |
399 |
|
integer :: nprocs |
400 |
+ |
integer :: nrow_group |
401 |
+ |
integer :: ncol_group |
402 |
|
#endif |
403 |
|
integer :: natoms |
404 |
|
logical :: update_nlist |
405 |
< |
integer :: i, j, jbeg, jend, jnab |
405 |
> |
integer :: i, j, jstart, jend, jnab |
406 |
> |
integer :: istart, iend |
407 |
> |
integer :: ia, jb, atom1, atom2 |
408 |
|
integer :: nlist |
409 |
< |
real( kind = DP ) :: rijsq, rcijsq |
410 |
< |
real(kind=dp),dimension(3) :: d, dc |
409 |
> |
real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij |
410 |
> |
real( kind = DP ) :: sw, dswdr, swderiv, mf |
411 |
> |
real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij |
412 |
|
real(kind=dp) :: rfpot, mu_i, virial |
413 |
< |
integer :: me_i, me_j |
413 |
> |
integer :: me_i, me_j, n_in_i, n_in_j |
414 |
|
logical :: is_dp_i |
415 |
|
integer :: neighborListSize |
416 |
|
integer :: listerror, error |
417 |
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integer :: localError |
418 |
|
integer :: propPack_i, propPack_j |
419 |
+ |
integer :: loopStart, loopEnd, loop |
420 |
|
|
421 |
|
real(kind=dp) :: listSkin = 1.0 |
422 |
|
|
426 |
|
pot_local = 0.0_dp |
427 |
|
nrow = getNrow(plan_row) |
428 |
|
ncol = getNcol(plan_col) |
429 |
+ |
nrow_group = getNrowGroup(plan_row) |
430 |
+ |
ncol_group = getNcolGroup(plan_col) |
431 |
|
#else |
432 |
|
natoms = nlocal |
433 |
|
#endif |
447 |
|
|
448 |
|
#ifdef IS_MPI |
449 |
|
|
450 |
< |
call gather(q,q_Row,plan_row3d) |
451 |
< |
call gather(q,q_Col,plan_col3d) |
452 |
< |
|
453 |
< |
if (SIM_uses_molecular_cutoffs) then |
454 |
< |
call gather(qcom,qcom_Row,plan_row3d) |
455 |
< |
call gather(qcom,qcom_Col,plan_col3d) |
447 |
< |
endif |
448 |
< |
|
450 |
> |
call gather(q, q_Row, plan_row3d) |
451 |
> |
call gather(q, q_Col, plan_col3d) |
452 |
> |
|
453 |
> |
call gather(q_group, q_group_Row, plan_row_Group_3d) |
454 |
> |
call gather(q_group, q_group_Col, plan_col_Group_3d) |
455 |
> |
|
456 |
|
if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then |
457 |
|
call gather(u_l,u_l_Row,plan_row3d) |
458 |
|
call gather(u_l,u_l_Col,plan_col3d) |
469 |
|
nloops = nloops + 1 |
470 |
|
#endif |
471 |
|
|
472 |
+ |
loopEnd = PAIR_LOOP |
473 |
|
if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then |
474 |
< |
!! See if we need to update neighbor lists |
475 |
< |
if (SIM_uses_molecular_cutoffs) then |
476 |
< |
call checkNeighborList(nlocal, qcom, listSkin, update_nlist) |
477 |
< |
else |
478 |
< |
call checkNeighborList(nlocal, q, listSkin, update_nlist) |
474 |
> |
loopStart = PREPAIR_LOOP |
475 |
> |
else |
476 |
> |
loopStart = PAIR_LOOP |
477 |
> |
endif |
478 |
> |
|
479 |
> |
do loop = loopStart, loopEnd |
480 |
> |
|
481 |
> |
! See if we need to update neighbor lists |
482 |
> |
! (but only on the first time through): |
483 |
> |
if (loop .eq. loopStart) then |
484 |
> |
call checkNeighborList(nGroup, q_group, listSkin, update_nlist) |
485 |
|
endif |
472 |
– |
!! if_mpi_gather_stuff_for_prepair |
473 |
– |
!! do_prepair_loop_if_needed |
474 |
– |
!! if_mpi_scatter_stuff_from_prepair |
475 |
– |
!! if_mpi_gather_stuff_from_prepair_to_main_loop |
486 |
|
|
477 |
– |
!--------------------PREFORCE LOOP----------->>>>>>>>>>>>>>>>>>>>>>>>>>> |
478 |
– |
#ifdef IS_MPI |
479 |
– |
|
487 |
|
if (update_nlist) then |
488 |
< |
|
489 |
< |
!! save current configuration, construct neighbor list, |
483 |
< |
!! and calculate forces |
484 |
< |
if (SIM_uses_molecular_cutoffs) then |
485 |
< |
call saveNeighborList(nlocal, qcom) |
486 |
< |
else |
487 |
< |
call saveNeighborList(nlocal, q) |
488 |
< |
endif |
489 |
< |
|
488 |
> |
!! save current configuration and construct neighbor list |
489 |
> |
call saveNeighborList(nGroup, q_group) |
490 |
|
neighborListSize = size(list) |
491 |
< |
nlist = 0 |
492 |
< |
|
493 |
< |
do i = 1, nrow |
494 |
< |
point(i) = nlist + 1 |
495 |
< |
|
496 |
< |
prepair_inner: do j = 1, ncol |
497 |
< |
|
498 |
< |
if (skipThisPair(i,j)) cycle prepair_inner |
499 |
< |
|
500 |
< |
if (SIM_uses_molecular_cutoffs) then |
501 |
< |
call get_interatomic_vector(qcom_Row(:,i), qcom_Col(:,j), & |
502 |
< |
dc, rcijsq) |
503 |
< |
else |
504 |
< |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), & |
505 |
< |
dc, rcijsq) |
506 |
< |
endif |
507 |
< |
|
508 |
< |
if (rcijsq < rlistsq) then |
509 |
< |
|
510 |
< |
nlist = nlist + 1 |
511 |
< |
|
512 |
< |
if (nlist > neighborListSize) then |
513 |
< |
call expandNeighborList(nlocal, listerror) |
514 |
< |
if (listerror /= 0) then |
515 |
< |
error = -1 |
516 |
< |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
517 |
< |
return |
518 |
< |
end if |
519 |
< |
neighborListSize = size(list) |
520 |
< |
endif |
521 |
< |
|
522 |
< |
list(nlist) = j |
523 |
< |
|
524 |
< |
if (SIM_uses_molecular_cutoffs) then |
525 |
< |
! since the simulation distances were in molecular COMs: |
526 |
< |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), & |
527 |
< |
d, rijsq) |
528 |
< |
else |
529 |
< |
d(1:3) = dc(1:3) |
530 |
< |
rijsq = rcijsq |
531 |
< |
endif |
532 |
< |
|
533 |
< |
call do_prepair(i, j, rijsq, d, rcijsq, dc, & |
534 |
< |
do_pot, do_stress, u_l, A, f, t, pot_local) |
535 |
< |
endif |
536 |
< |
enddo prepair_inner |
537 |
< |
enddo |
538 |
< |
|
539 |
< |
point(nrow + 1) = nlist + 1 |
540 |
< |
|
541 |
< |
else !! (of update_check) |
542 |
< |
|
543 |
< |
! use the list to find the neighbors |
544 |
< |
do i = 1, nrow |
545 |
< |
JBEG = POINT(i) |
546 |
< |
JEND = POINT(i+1) - 1 |
547 |
< |
! check thiat molecule i has neighbors |
548 |
< |
if (jbeg .le. jend) then |
549 |
< |
|
550 |
< |
do jnab = jbeg, jend |
551 |
< |
j = list(jnab) |
552 |
< |
|
553 |
< |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), & |
554 |
< |
d, rijsq) |
555 |
< |
if (SIM_uses_molecular_cutoffs) then |
556 |
< |
call get_interatomic_vector(qcom_Row(:,i),qcom_Col(:,j),& |
557 |
< |
dc, rcijsq) |
558 |
< |
else |
559 |
< |
dc(1:3) = d(1:3) |
560 |
< |
rcijsq = rijsq |
561 |
< |
endif |
562 |
< |
|
563 |
< |
call do_prepair(i, j, rijsq, d, rcijsq, dc, & |
564 |
< |
do_pot, do_stress, u_l, A, f, t, pot_local) |
565 |
< |
|
566 |
< |
enddo |
567 |
< |
endif |
568 |
< |
enddo |
491 |
> |
nlist = 0 |
492 |
|
endif |
493 |
|
|
494 |
+ |
istart = 1 |
495 |
+ |
#ifdef IS_MPI |
496 |
+ |
iend = nrow_group |
497 |
|
#else |
498 |
< |
|
499 |
< |
if (update_nlist) then |
498 |
> |
iend = nGroup - 1 |
499 |
> |
#endif |
500 |
> |
outer: do i = istart, iend |
501 |
|
|
502 |
< |
! save current configuration, contruct neighbor list, |
576 |
< |
! and calculate forces |
577 |
< |
call saveNeighborList(natoms, q) |
502 |
> |
if (update_nlist) point(i) = nlist + 1 |
503 |
|
|
504 |
< |
neighborListSize = size(list) |
504 |
> |
n_in_i = groupStart(i+1) - groupStart(i) |
505 |
|
|
506 |
< |
nlist = 0 |
506 |
> |
if (update_nlist) then |
507 |
> |
#ifdef IS_MPI |
508 |
> |
jstart = 1 |
509 |
> |
jend = ncol_group |
510 |
> |
#else |
511 |
> |
jstart = i+1 |
512 |
> |
jend = nGroup |
513 |
> |
#endif |
514 |
> |
else |
515 |
> |
jstart = point(i) |
516 |
> |
jend = point(i+1) - 1 |
517 |
> |
! make sure group i has neighbors |
518 |
> |
if (jstart .gt. jend) cycle outer |
519 |
> |
endif |
520 |
|
|
521 |
< |
do i = 1, natoms-1 |
522 |
< |
point(i) = nlist + 1 |
523 |
< |
|
524 |
< |
prepair_inner: do j = i+1, natoms |
525 |
< |
|
526 |
< |
if (skipThisPair(i,j)) cycle prepair_inner |
527 |
< |
|
528 |
< |
if (SIM_uses_molecular_cutoffs) then |
529 |
< |
call get_interatomic_vector(qcom(:,i), qcom(:,j), & |
530 |
< |
dc, rcijsq) |
531 |
< |
else |
532 |
< |
call get_interatomic_vector(q(:,i), q(:,j), dc, rcijsq) |
533 |
< |
endif |
534 |
< |
|
535 |
< |
if (rcijsq < rlistsq) then |
598 |
< |
|
521 |
> |
do jnab = jstart, jend |
522 |
> |
if (update_nlist) then |
523 |
> |
j = jnab |
524 |
> |
else |
525 |
> |
j = list(jnab) |
526 |
> |
endif |
527 |
> |
#ifdef IS_MPI |
528 |
> |
call get_interatomic_vector(q_group_Row(:,i), & |
529 |
> |
q_group_Col(:,j), d_grp, rgrpsq) |
530 |
> |
#else |
531 |
> |
call get_interatomic_vector(q_group(:,i), & |
532 |
> |
q_group(:,j), d_grp, rgrpsq) |
533 |
> |
#endif |
534 |
> |
if (rgrpsq < rlistsq) then |
535 |
> |
if (update_nlist) then |
536 |
|
nlist = nlist + 1 |
537 |
|
|
538 |
|
if (nlist > neighborListSize) then |
539 |
< |
call expandNeighborList(natoms, listerror) |
539 |
> |
call expandNeighborList(nGroup, listerror) |
540 |
|
if (listerror /= 0) then |
541 |
|
error = -1 |
542 |
|
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
546 |
|
endif |
547 |
|
|
548 |
|
list(nlist) = j |
612 |
– |
|
613 |
– |
|
614 |
– |
if (SIM_uses_molecular_cutoffs) then |
615 |
– |
! since the simulation distances were in molecular COMs: |
616 |
– |
call get_interatomic_vector(q(:,i), q(:,j), & |
617 |
– |
d, rijsq) |
618 |
– |
else |
619 |
– |
dc(1:3) = d(1:3) |
620 |
– |
rcijsq = rijsq |
621 |
– |
endif |
622 |
– |
|
623 |
– |
call do_prepair(i, j, rijsq, d, rcijsq, dc, & |
624 |
– |
do_pot, do_stress, u_l, A, f, t, pot) |
625 |
– |
|
549 |
|
endif |
627 |
– |
enddo prepair_inner |
628 |
– |
enddo |
629 |
– |
|
630 |
– |
point(natoms) = nlist + 1 |
631 |
– |
|
632 |
– |
else !! (update) |
633 |
– |
|
634 |
– |
! use the list to find the neighbors |
635 |
– |
do i = 1, natoms-1 |
636 |
– |
JBEG = POINT(i) |
637 |
– |
JEND = POINT(i+1) - 1 |
638 |
– |
! check thiat molecule i has neighbors |
639 |
– |
if (jbeg .le. jend) then |
550 |
|
|
551 |
< |
do jnab = jbeg, jend |
552 |
< |
j = list(jnab) |
553 |
< |
|
644 |
< |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
645 |
< |
if (SIM_uses_molecular_cutoffs) then |
646 |
< |
call get_interatomic_vector(qcom(:,i), qcom(:,j), & |
647 |
< |
dc, rcijsq) |
648 |
< |
else |
649 |
< |
dc(1:3) = d(1:3) |
650 |
< |
rcijsq = rijsq |
651 |
< |
endif |
652 |
< |
|
653 |
< |
call do_prepair(i, j, rijsq, d, rcijsq, dc, & |
654 |
< |
do_pot, do_stress, u_l, A, f, t, pot) |
655 |
< |
|
656 |
< |
enddo |
657 |
< |
endif |
658 |
< |
enddo |
659 |
< |
endif |
660 |
< |
#endif |
661 |
< |
!! Do rest of preforce calculations |
662 |
< |
!! do necessary preforce calculations |
663 |
< |
call do_preforce(nlocal,pot) |
664 |
< |
! we have already updated the neighbor list set it to false... |
665 |
< |
update_nlist = .false. |
666 |
< |
else |
667 |
< |
!! See if we need to update neighbor lists for non pre-pair |
668 |
< |
call checkNeighborList(nlocal, q, listSkin, update_nlist) |
669 |
< |
endif |
670 |
< |
|
671 |
< |
!---------------------------------MAIN Pair LOOP->>>>>>>>>>>>> |
672 |
< |
|
673 |
< |
#ifdef IS_MPI |
674 |
< |
|
675 |
< |
if (update_nlist) then |
676 |
< |
!! save current configuration, construct neighbor list, |
677 |
< |
!! and calculate forces |
678 |
< |
call saveNeighborList(nlocal, q) |
679 |
< |
|
680 |
< |
neighborListSize = size(list) |
681 |
< |
nlist = 0 |
682 |
< |
|
683 |
< |
do i = 1, nrow |
684 |
< |
|
685 |
< |
point(i) = nlist + 1 |
686 |
< |
|
687 |
< |
inner: do j = 1, ncol |
688 |
< |
|
689 |
< |
if (skipThisPair(i,j)) cycle inner |
690 |
< |
|
691 |
< |
if (SIM_uses_molecular_cutoffs) then |
692 |
< |
call get_interatomic_vector(qcom_Row(:,i), qcom_Col(:,j), & |
693 |
< |
dc, rcijsq) |
694 |
< |
else |
695 |
< |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), & |
696 |
< |
dc, rcijsq) |
697 |
< |
endif |
698 |
< |
|
699 |
< |
if (rcijsq < rlistsq) then |
700 |
< |
|
701 |
< |
nlist = nlist + 1 |
702 |
< |
|
703 |
< |
if (nlist > neighborListSize) then |
704 |
< |
call expandNeighborList(nlocal, listerror) |
705 |
< |
if (listerror /= 0) then |
706 |
< |
error = -1 |
707 |
< |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
708 |
< |
return |
709 |
< |
end if |
710 |
< |
neighborListSize = size(list) |
551 |
> |
if (loop .eq. PAIR_LOOP) then |
552 |
> |
vij = 0.0d0 |
553 |
> |
fij(1:3) = 0.0d0 |
554 |
|
endif |
555 |
|
|
556 |
< |
list(nlist) = j |
556 |
> |
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
557 |
> |
in_switching_region) |
558 |
|
|
559 |
< |
if (SIM_uses_molecular_cutoffs) then |
716 |
< |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), & |
717 |
< |
d, rijsq) |
718 |
< |
else |
719 |
< |
d(1:3) = dc(1:3) |
720 |
< |
rijsq = rcijsq |
721 |
< |
endif |
559 |
> |
n_in_j = groupStart(j+1) - groupStart(j) |
560 |
|
|
561 |
< |
call do_pair(i, j, rijsq, d, rcijsq, dc, mfact, & |
562 |
< |
do_pot, do_stress, u_l, A, f, t, pot_local) |
563 |
< |
|
564 |
< |
endif |
565 |
< |
enddo inner |
566 |
< |
enddo |
567 |
< |
|
568 |
< |
point(nrow + 1) = nlist + 1 |
569 |
< |
|
570 |
< |
else !! (of update_check) |
571 |
< |
|
572 |
< |
! use the list to find the neighbors |
573 |
< |
do i = 1, nrow |
574 |
< |
JBEG = POINT(i) |
575 |
< |
JEND = POINT(i+1) - 1 |
576 |
< |
! check thiat molecule i has neighbors |
577 |
< |
if (jbeg .le. jend) then |
740 |
< |
|
741 |
< |
do jnab = jbeg, jend |
742 |
< |
j = list(jnab) |
743 |
< |
|
744 |
< |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
745 |
< |
if (SIM_uses_molecular_cutoffs) then |
746 |
< |
call get_interatomic_vector(qcom_Row(:,i), qcom_Col(:,j), & |
747 |
< |
dc, rcijsq) |
748 |
< |
else |
749 |
< |
dc(1:3) = d(1:3) |
750 |
< |
rcijsq = rijsq |
751 |
< |
endif |
752 |
< |
|
753 |
< |
call do_pair(i, j, rijsq, d, rcijsq, dc, mfact, & |
754 |
< |
do_pot, do_stress, u_l, A, f, t, pot_local) |
755 |
< |
|
756 |
< |
enddo |
757 |
< |
endif |
758 |
< |
enddo |
759 |
< |
endif |
760 |
< |
|
561 |
> |
do ia = groupStart(i), groupStart(i+1)-1 |
562 |
> |
|
563 |
> |
atom1 = groupList(ia) |
564 |
> |
|
565 |
> |
inner: do jb = groupStart(j), groupStart(j+1)-1 |
566 |
> |
|
567 |
> |
atom2 = groupList(jb) |
568 |
> |
|
569 |
> |
if (skipThisPair(atom1, atom2)) cycle inner |
570 |
> |
|
571 |
> |
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
572 |
> |
d_atm(1:3) = d_grp(1:3) |
573 |
> |
ratmsq = rgrpsq |
574 |
> |
else |
575 |
> |
#ifdef IS_MPI |
576 |
> |
call get_interatomic_vector(q_Row(:,atom1), & |
577 |
> |
q_Col(:,atom2), d_atm, ratmsq) |
578 |
|
#else |
579 |
< |
|
580 |
< |
if (update_nlist) then |
581 |
< |
|
582 |
< |
! save current configuration, contruct neighbor list, |
583 |
< |
! and calculate forces |
584 |
< |
call saveNeighborList(natoms, q) |
585 |
< |
|
586 |
< |
neighborListSize = size(list) |
587 |
< |
|
588 |
< |
nlist = 0 |
589 |
< |
|
590 |
< |
do i = 1, natoms-1 |
591 |
< |
point(i) = nlist + 1 |
592 |
< |
|
593 |
< |
inner: do j = i+1, natoms |
594 |
< |
|
595 |
< |
if (skipThisPair(i,j)) cycle inner |
596 |
< |
|
597 |
< |
if (SIM_uses_molecular_cutoffs) then |
598 |
< |
call get_interatomic_vector(qcom(:,i), qcom(:,j), & |
599 |
< |
dc, rcijsq) |
600 |
< |
else |
601 |
< |
call get_interatomic_vector(q(:,i), q(:,j), & |
602 |
< |
dc, rcijsq) |
603 |
< |
endif |
604 |
< |
|
605 |
< |
if (rcijsq < rlistsq) then |
579 |
> |
call get_interatomic_vector(q(:,atom1), & |
580 |
> |
q(:,atom2), d_atm, ratmsq) |
581 |
> |
#endif |
582 |
> |
endif |
583 |
> |
if (loop .eq. PREPAIR_LOOP) then |
584 |
> |
#ifdef IS_MPI |
585 |
> |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
586 |
> |
rgrpsq, d_grp, do_pot, do_stress, & |
587 |
> |
u_l, A, f, t, pot_local) |
588 |
> |
#else |
589 |
> |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
590 |
> |
rgrpsq, d_grp, do_pot, do_stress, & |
591 |
> |
u_l, A, f, t, pot) |
592 |
> |
#endif |
593 |
> |
else |
594 |
> |
#ifdef IS_MPI |
595 |
> |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
596 |
> |
do_pot, & |
597 |
> |
u_l, A, f, t, pot_local, vpair, fpair) |
598 |
> |
#else |
599 |
> |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
600 |
> |
do_pot, & |
601 |
> |
u_l, A, f, t, pot, vpair, fpair) |
602 |
> |
#endif |
603 |
> |
vij = vij + vpair |
604 |
> |
fij(1:3) = fij(1:3) + fpair(1:3) |
605 |
> |
endif |
606 |
> |
enddo inner |
607 |
> |
enddo |
608 |
|
|
609 |
< |
nlist = nlist + 1 |
610 |
< |
|
611 |
< |
if (nlist > neighborListSize) then |
612 |
< |
call expandNeighborList(natoms, listerror) |
613 |
< |
if (listerror /= 0) then |
614 |
< |
error = -1 |
615 |
< |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
616 |
< |
return |
617 |
< |
end if |
618 |
< |
neighborListSize = size(list) |
609 |
> |
if (loop .eq. PAIR_LOOP) then |
610 |
> |
if (in_switching_region) then |
611 |
> |
swderiv = vij*dswdr/rgrp |
612 |
> |
fij(1) = fij(1) + swderiv*d_grp(1) |
613 |
> |
fij(2) = fij(2) + swderiv*d_grp(2) |
614 |
> |
fij(3) = fij(3) + swderiv*d_grp(3) |
615 |
> |
|
616 |
> |
do ia=groupStart(i), groupStart(i+1)-1 |
617 |
> |
atom1=groupList(ia) |
618 |
> |
mf = mfact(atom1) |
619 |
> |
#ifdef IS_MPI |
620 |
> |
f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf |
621 |
> |
f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf |
622 |
> |
f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf |
623 |
> |
#else |
624 |
> |
f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf |
625 |
> |
f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf |
626 |
> |
f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf |
627 |
> |
#endif |
628 |
> |
enddo |
629 |
> |
|
630 |
> |
do jb=groupStart(j), groupStart(j+1)-1 |
631 |
> |
atom2=groupList(jb) |
632 |
> |
mf = mfact(atom2) |
633 |
> |
#ifdef IS_MPI |
634 |
> |
f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf |
635 |
> |
f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf |
636 |
> |
f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf |
637 |
> |
#else |
638 |
> |
f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf |
639 |
> |
f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf |
640 |
> |
f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf |
641 |
> |
#endif |
642 |
> |
enddo |
643 |
> |
endif |
644 |
> |
|
645 |
> |
if (do_stress) call add_stress_tensor(d_grp, fij) |
646 |
|
endif |
647 |
< |
|
648 |
< |
list(nlist) = j |
649 |
< |
|
804 |
< |
if (SIM_uses_molecular_cutoffs) then |
805 |
< |
call get_interatomic_vector(q(:,i), q(:,j), & |
806 |
< |
d, rijsq) |
807 |
< |
else |
808 |
< |
d(1:3) = dc(1:3) |
809 |
< |
rijsq = rcijsq |
810 |
< |
endif |
811 |
< |
|
812 |
< |
call do_pair(i, j, rijsq, d, rcijsq, dc, mfact, & |
813 |
< |
do_pot, do_stress, u_l, A, f, t, pot) |
814 |
< |
|
815 |
< |
endif |
816 |
< |
enddo inner |
817 |
< |
enddo |
647 |
> |
end if |
648 |
> |
enddo |
649 |
> |
enddo outer |
650 |
|
|
651 |
< |
point(natoms) = nlist + 1 |
652 |
< |
|
653 |
< |
else !! (update) |
654 |
< |
|
655 |
< |
! use the list to find the neighbors |
656 |
< |
do i = 1, natoms-1 |
657 |
< |
JBEG = POINT(i) |
658 |
< |
JEND = POINT(i+1) - 1 |
659 |
< |
! check thiat molecule i has neighbors |
660 |
< |
if (jbeg .le. jend) then |
661 |
< |
|
830 |
< |
do jnab = jbeg, jend |
831 |
< |
j = list(jnab) |
832 |
< |
|
833 |
< |
|
834 |
< |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
835 |
< |
if (SIM_uses_molecular_cutoffs) then |
836 |
< |
call get_interatomic_vector(qcom(:,i), qcom(:,j), & |
837 |
< |
dc, rcijsq) |
838 |
< |
else |
839 |
< |
dc(1:3) = d(1:3) |
840 |
< |
rcijsq = rijsq |
841 |
< |
endif |
842 |
< |
|
843 |
< |
call do_pair(i, j, rijsq, d, rcijsq, dc, mfact, & |
844 |
< |
do_pot, do_stress, u_l, A, f, t, pot) |
845 |
< |
|
846 |
< |
enddo |
651 |
> |
if (update_nlist) then |
652 |
> |
#ifdef IS_MPI |
653 |
> |
point(nrow_group + 1) = nlist + 1 |
654 |
> |
#else |
655 |
> |
point(nGroup) = nlist + 1 |
656 |
> |
#endif |
657 |
> |
if (loop .eq. PREPAIR_LOOP) then |
658 |
> |
! we just did the neighbor list update on the first |
659 |
> |
! pass, so we don't need to do it |
660 |
> |
! again on the second pass |
661 |
> |
update_nlist = .false. |
662 |
|
endif |
663 |
< |
enddo |
664 |
< |
endif |
663 |
> |
endif |
664 |
> |
|
665 |
> |
if (loop .eq. PREPAIR_LOOP) then |
666 |
> |
call do_preforce(nlocal, pot) |
667 |
> |
endif |
668 |
> |
|
669 |
> |
enddo |
670 |
|
|
851 |
– |
#endif |
852 |
– |
|
853 |
– |
! phew, done with main loop. |
854 |
– |
|
671 |
|
!! Do timing |
672 |
|
#ifdef PROFILE |
673 |
|
call cpu_time(forceTimeFinal) |
674 |
|
forceTime = forceTime + forceTimeFinal - forceTimeInitial |
675 |
< |
#endif |
675 |
> |
#endif |
676 |
|
|
861 |
– |
|
677 |
|
#ifdef IS_MPI |
678 |
|
!!distribute forces |
679 |
|
|
719 |
|
do i = 1, nlocal |
720 |
|
pot_local = pot_local + pot_Temp(i) |
721 |
|
enddo |
722 |
< |
|
722 |
> |
|
723 |
|
endif |
724 |
|
#endif |
725 |
|
|
789 |
|
endif |
790 |
|
|
791 |
|
#endif |
792 |
< |
|
978 |
< |
|
792 |
> |
|
793 |
|
end subroutine do_force_loop |
794 |
|
|
795 |
< |
subroutine do_pair(i, j, rijsq, d, rcijsq, dc, mfact, do_pot, do_stress, & |
796 |
< |
u_l, A, f, t, pot) |
795 |
> |
subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
796 |
> |
u_l, A, f, t, pot, vpair, fpair) |
797 |
|
|
798 |
< |
real( kind = dp ) :: pot |
798 |
> |
real( kind = dp ) :: pot, vpair, sw |
799 |
> |
real( kind = dp ), dimension(3) :: fpair |
800 |
|
real( kind = dp ), dimension(nLocal) :: mfact |
801 |
|
real( kind = dp ), dimension(3,nLocal) :: u_l |
802 |
|
real( kind = dp ), dimension(9,nLocal) :: A |
803 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
804 |
|
real( kind = dp ), dimension(3,nLocal) :: t |
805 |
|
|
806 |
< |
logical, intent(inout) :: do_pot, do_stress |
806 |
> |
logical, intent(inout) :: do_pot |
807 |
|
integer, intent(in) :: i, j |
808 |
< |
real ( kind = dp ), intent(inout) :: rijsq, rcijsq |
809 |
< |
real ( kind = dp ) :: r, rc |
810 |
< |
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
808 |
> |
real ( kind = dp ), intent(inout) :: rijsq |
809 |
> |
real ( kind = dp ) :: r |
810 |
> |
real ( kind = dp ), intent(inout) :: d(3) |
811 |
|
integer :: me_i, me_j |
812 |
|
|
813 |
|
r = sqrt(rijsq) |
814 |
< |
if (SIM_uses_molecular_cutoffs) then |
815 |
< |
rc = sqrt(rcijsq) |
1001 |
< |
else |
1002 |
< |
rc = r |
1003 |
< |
endif |
814 |
> |
vpair = 0.0d0 |
815 |
> |
fpair(1:3) = 0.0d0 |
816 |
|
|
1005 |
– |
|
817 |
|
#ifdef IS_MPI |
818 |
|
if (tagRow(i) .eq. tagColumn(j)) then |
819 |
|
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
828 |
|
if (FF_uses_LJ .and. SIM_uses_LJ) then |
829 |
|
|
830 |
|
if ( PropertyMap(me_i)%is_LJ .and. PropertyMap(me_j)%is_LJ ) then |
831 |
< |
call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
831 |
> |
!write(*,*) 'calling lj with' |
832 |
> |
!write(*,*) i, j, r, rijsq |
833 |
> |
!write(*,'(3es12.3)') d(1), d(2), d(3) |
834 |
> |
!write(*,'(3es12.3)') sw, vpair, pot |
835 |
> |
!write(*,*) |
836 |
> |
|
837 |
> |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
838 |
|
endif |
839 |
|
|
840 |
|
endif |
842 |
|
if (FF_uses_charges .and. SIM_uses_charges) then |
843 |
|
|
844 |
|
if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then |
845 |
< |
call do_charge_pair(i, j, d, r, rijsq, dc, rc, rcijsq, mfact, & |
1029 |
< |
pot, f, do_pot, do_stress, SIM_uses_molecular_cutoffs) |
845 |
> |
call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
846 |
|
endif |
847 |
|
|
848 |
|
endif |
850 |
|
if (FF_uses_dipoles .and. SIM_uses_dipoles) then |
851 |
|
|
852 |
|
if ( PropertyMap(me_i)%is_DP .and. PropertyMap(me_j)%is_DP) then |
853 |
< |
call do_dipole_pair(i, j, d, r, rijsq, pot, u_l, f, t, & |
854 |
< |
do_pot, do_stress) |
853 |
> |
call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, u_l, f, t, & |
854 |
> |
do_pot) |
855 |
|
if (FF_uses_RF .and. SIM_uses_RF) then |
856 |
< |
call accumulate_rf(i, j, r, u_l) |
857 |
< |
call rf_correct_forces(i, j, d, r, u_l, f, do_stress) |
856 |
> |
call accumulate_rf(i, j, r, u_l, sw) |
857 |
> |
call rf_correct_forces(i, j, d, r, u_l, sw, f, fpair) |
858 |
|
endif |
859 |
|
endif |
860 |
|
|
863 |
|
if (FF_uses_Sticky .and. SIM_uses_sticky) then |
864 |
|
|
865 |
|
if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then |
866 |
< |
call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, & |
867 |
< |
do_pot, do_stress) |
866 |
> |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, A, f, t, & |
867 |
> |
do_pot) |
868 |
|
endif |
869 |
|
|
870 |
|
endif |
873 |
|
if (FF_uses_GB .and. SIM_uses_GB) then |
874 |
|
|
875 |
|
if ( PropertyMap(me_i)%is_GB .and. PropertyMap(me_j)%is_GB) then |
876 |
< |
call do_gb_pair(i, j, d, r, rijsq, u_l, pot, f, t, & |
877 |
< |
do_pot, do_stress) |
876 |
> |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, u_l, f, t, & |
877 |
> |
do_pot) |
878 |
|
endif |
879 |
|
|
880 |
|
endif |
882 |
|
if (FF_uses_EAM .and. SIM_uses_EAM) then |
883 |
|
|
884 |
|
if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then |
885 |
< |
call do_eam_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
885 |
> |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
886 |
> |
do_pot) |
887 |
|
endif |
888 |
|
|
889 |
|
endif |
890 |
< |
|
890 |
> |
|
891 |
|
end subroutine do_pair |
892 |
|
|
893 |
< |
|
1077 |
< |
|
1078 |
< |
subroutine do_prepair(i, j, rijsq, d, rcijsq, dc, & |
893 |
> |
subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, & |
894 |
|
do_pot, do_stress, u_l, A, f, t, pot) |
895 |
< |
real( kind = dp ) :: pot |
895 |
> |
|
896 |
> |
real( kind = dp ) :: pot, sw |
897 |
|
real( kind = dp ), dimension(3,nLocal) :: u_l |
898 |
|
real (kind=dp), dimension(9,nLocal) :: A |
899 |
|
real (kind=dp), dimension(3,nLocal) :: f |
920 |
|
|
921 |
|
#ifdef IS_MPI |
922 |
|
if (tagRow(i) .eq. tagColumn(j)) then |
923 |
< |
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
923 |
> |
write(0,*) 'do_prepair is doing', i , j, tagRow(i), tagColumn(j) |
924 |
|
endif |
925 |
|
|
926 |
|
me_i = atid_row(i) |
932 |
|
me_j = atid(j) |
933 |
|
|
934 |
|
#endif |
935 |
< |
|
935 |
> |
|
936 |
|
if (FF_uses_EAM .and. SIM_uses_EAM) then |
937 |
< |
|
937 |
> |
|
938 |
|
if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) & |
939 |
|
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
940 |
< |
|
940 |
> |
|
941 |
|
endif |
942 |
|
|
943 |
|
end subroutine do_prepair |
944 |
< |
|
945 |
< |
|
1130 |
< |
|
1131 |
< |
|
944 |
> |
|
945 |
> |
|
946 |
|
subroutine do_preforce(nlocal,pot) |
947 |
|
integer :: nlocal |
948 |
|
real( kind = dp ) :: pot |
1013 |
|
q_Row = 0.0_dp |
1014 |
|
q_Col = 0.0_dp |
1015 |
|
|
1016 |
< |
qcom_Row = 0.0_dp |
1017 |
< |
qcom_Col = 0.0_dp |
1016 |
> |
q_group_Row = 0.0_dp |
1017 |
> |
q_group_Col = 0.0_dp |
1018 |
|
|
1019 |
|
u_l_Row = 0.0_dp |
1020 |
|
u_l_Col = 0.0_dp |
1121 |
|
endif |
1122 |
|
enddo |
1123 |
|
|
1124 |
< |
do i = 1, nExcludes_local |
1125 |
< |
if (excludesLocal(1,i) == unique_id_1) then |
1126 |
< |
if (excludesLocal(2,i) == unique_id_2) then |
1127 |
< |
skip_it = .true. |
1314 |
< |
return |
1315 |
< |
endif |
1316 |
< |
else |
1317 |
< |
if (excludesLocal(1,i) == unique_id_2) then |
1318 |
< |
if (excludesLocal(2,i) == unique_id_1) then |
1319 |
< |
skip_it = .true. |
1320 |
< |
return |
1321 |
< |
endif |
1322 |
< |
endif |
1124 |
> |
do i = 1, nSkipsForAtom(unique_id_1) |
1125 |
> |
if (skipsForAtom(unique_id_1, i) .eq. unique_id_2) then |
1126 |
> |
skip_it = .true. |
1127 |
> |
return |
1128 |
|
endif |
1129 |
|
end do |
1130 |
|
|
1155 |
|
#endif |
1156 |
|
|
1157 |
|
!! This cleans componets of force arrays belonging only to fortran |
1158 |
+ |
|
1159 |
+ |
subroutine add_stress_tensor(dpair, fpair) |
1160 |
+ |
|
1161 |
+ |
real( kind = dp ), dimension(3), intent(in) :: dpair, fpair |
1162 |
+ |
|
1163 |
+ |
! because the d vector is the rj - ri vector, and |
1164 |
+ |
! because fx, fy, fz are the force on atom i, we need a |
1165 |
+ |
! negative sign here: |
1166 |
+ |
|
1167 |
+ |
tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1) |
1168 |
+ |
tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2) |
1169 |
+ |
tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3) |
1170 |
+ |
tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1) |
1171 |
+ |
tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2) |
1172 |
+ |
tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3) |
1173 |
+ |
tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1) |
1174 |
+ |
tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2) |
1175 |
+ |
tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3) |
1176 |
+ |
|
1177 |
+ |
!write(*,'(6es12.3)') fpair(1:3), tau_Temp(1), tau_Temp(5), tau_temp(9) |
1178 |
+ |
virial_Temp = virial_Temp + & |
1179 |
+ |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
1180 |
+ |
|
1181 |
+ |
end subroutine add_stress_tensor |
1182 |
|
|
1183 |
|
end module do_Forces |
1184 |
+ |
|